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Cr2PPd8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3344644 · Space group: P4/mmm (#123)

Basic Information

Formula
Cr2PPd8
MP-ID
mp-3344644
Elements
3
Sites
11
Density
10.0416
g/cm³
Volume
163.10
ų
Cell a
3.9018
Å
Cell b
3.9018
Å
Cell c
10.7136
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.25 10.7136 1.2 (0,0,1)
22.79 3.9018 5.8 (1,0,0)
24.93 3.5712 5.4 (0,0,3)
32.45 2.7590 10.5 (1,1,0)
33.46 2.6784 3.2 (0,0,4)
33.54 2.6718 7.5 (1,1,1)
34.03 2.6344 3.7 (1,0,3)
36.64 2.4528 22.1 (1,1,2)
41.35 2.1833 100.0 (1,1,3)
42.17 2.1427 13.6 (0,0,5)
46.55 1.9509 43.6 (2,0,0)
47.30 1.9218 2.8 (1,1,4)
51.16 1.7856 6.5 (0,0,6)
52.44 1.7449 1.3 (2,1,0)
53.52 1.7121 2.8 (2,0,3)
54.20 1.6923 2.7 (1,1,5)
58.53 1.5769 2.5 (2,0,4)
58.91 1.5678 1.6 (2,1,3)
64.61 1.4426 14.8 (2,0,5)
67.95 1.3795 13.6 (2,2,0)
71.65 1.3172 9.2 (2,0,6)
73.61 1.2868 1.1 (2,2,3)
77.34 1.2339 1.8 (3,1,0)
77.90 1.2264 1.0 (2,2,4)
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Energy Properties

Formation Energy/atom
-0.28961
eV/atom
Energy/atom
-20.54710
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5471
eV/atom
Volume/atom
14.83
ų
c/a Ratio
2.7458

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.6621
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.040850
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.727
Element Family
4d-TM
Solute Fraction
0.273
Interstitial Fraction
0.091

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7595
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.3149
J/mol·K
Ω Parameter
2.3657
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.032%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2079
smaller = more stable mixing
VEC
8.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.684
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6914
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
Interstitial Alloy
Matrix Element
Pd · 0.727

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3344644
Reference Citation

The crystal structure and related material properties of Cr2PPd8 were obtained from the Materials Project database (MP-ID: mp-3344644, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cr2PPd8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90180984
_cell_length_b   3.90180984
_cell_length_c   10.71355013
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PPd8
_chemical_formula_sum   'Cr2 P1 Pd8'
_cell_volume   163.10437343
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.50000000  0.50000000  0.82369790  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.17630210  1.0
  P  P2  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.00000000  0.00000000  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd5  1  0.50000000  0.00000000  0.63173542  1.0
  Pd  Pd6  1  0.00000000  0.50000000  0.63173542  1.0
  Pd  Pd7  1  0.50000000  0.00000000  0.36826458  1.0
  Pd  Pd8  1  0.00000000  0.50000000  0.36826458  1.0
  Pd  Pd9  1  0.00000000  0.00000000  0.81771898  1.0
  Pd  Pd10  1  0.00000000  0.00000000  0.18228102  1.0
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